ContaminantDB: iprazochrome

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:17:21 UTC

Update Date

2016-11-09 01:22:59 UTC

Accession Number

CHEM043804

Identification

Common Name

iprazochrome

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Divascan	Kegg
Migrenon	MeSH
1-Isopropyl-3-hydroxy-5-semicarbazono-6-oxo-2,3,5,6-tetrahydroindole	MeSH
1-Isopropylnoradrenochrome-5-monosemicarbazone	MeSH
N-Propylnoradrenochrome monosemicarbazone	MeSH
Berlin-chemie brand OF iprazochrome	MeSH
N-{[(5Z)-3-hydroxy-6-oxo-1-(propan-2-yl)-2,3,5,6-tetrahydro-1H-indol-5-ylidene]amino}carbamimidate	Generator

Chemical Formula

C₁₂H₁₆N₄O₃

Average Molecular Mass

264.285 g/mol

Monoisotopic Mass

264.122 g/mol

CAS Registry Number

7248-21-7

IUPAC Name

N-{[(5Z)-3-hydroxy-6-oxo-1-(propan-2-yl)-2,3,5,6-tetrahydro-1H-indol-5-ylidene]amino}carbamimidic acid

Traditional Name

migrenon

SMILES

CC(C)N1CC(O)C2=C\C(=N\NC(O)=N)C(=O)C=C12

InChI Identifier

InChI=1S/C12H16N4O3/c1-6(2)16-5-11(18)7-3-8(14-15-12(13)19)10(17)4-9(7)16/h3-4,6,11,18H,5H2,1-2H3,(H3,13,15,19)/b14-8-

InChI Key

XZKVIDLLLOUTSS-ZSOIEALJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Semicarbazone
N-alkylpyrrolidine
Pyrrolidine
Semicarbazide
Vinylogous amide
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Ketone
Carbonic acid derivative
Secondary alcohol
Azacycle
Enamine
Organic oxide
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Amine
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	-0.12	ALOGPS
logP	-0.045	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	5.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	109.01 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.87 m³·mol⁻¹	ChemAxon
Polarizability	27.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6970000000-48425fcc481546ccf637	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0090000000-af10f56b9e6d270a2136	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0290000000-e789cfcfe673c3c56545	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08ml-8930000000-1b68bdc71a642f414680	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fk9-1090000000-d3e41cc9f94e9a027a2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-3190000000-14fda6536bad270bf429	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-30876362c033564fece9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB13541

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Iprazochrome

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6381821

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

iprazochrome (CHEM043804)

Structure for CHEM043804: iprazochrome